tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate

C26H33N3O5 — CID 162519071

IUPACtert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C26H33N3O5/c1-24(2,3)32-22(30)26(19-13-20(34-29-19)25(4,5)31)14-27-23(33-26)28-21-17-10-6-8-15(17)12-16-9-7-11-18(16)21/h12-13,31H,6-11,14H2,1-5H3,(H,27,28)
InChIKeyBRFHGSSFEWDPPI-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate

tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate (PubChem CID 162519071) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
PubChem CID162519071
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nametert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C26H33N3O5/c1-24(2,3)32-22(30)26(19-13-20(34-29-19)25(4,5)31)14-27-23(33-26)28-21-17-10-6-8-15(17)12-16-9-7-11-18(16)21/h12-13,31H,6-11,14H2,1-5H3,(H,27,28)
InChIKeyBRFHGSSFEWDPPI-UHFFFAOYSA-N
XLogP3.91
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate (CID 162519071) is tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate is CC(C)(C)OC(=O)C1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1.
What is the InChIKey of tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?
The InChIKey is BRFHGSSFEWDPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-24(2,3)32-22(30)26(19-13-20(34-29-19)25(4,5)31)14-27-23(33-26)28-21-17-10-6-8-15(17)12-16-9-7-11-18(16)21/h12-13,31H,6-11,14H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?
tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 162519071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).